| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC2=C[C@H]3C[C@H]4CO[P@@](=O)(N[NH+]4C[C@@H]3C=C2S(=O)(=O)Oc5ccccc5)[O-] |
| Molar mass | 488.1171 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.74351 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.500207 |
| InChI | InChI=1/C23H25N2O6PS/c26-32(27)24-25-15-20-14-23(33(28,29)31-22-9-5-2-6-10-22)19(11-17-7-3-1-4-8-17)12-18(20)13-21(25)16-30-32/h1-10,12,14,18,20-21,25H,11,13,15-16H2,(H,24,26)/t18-,20-,21-,32-/m0/s1/f/h24H/t18-,20-,21- |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2181.251309 |
| Input SMILES | [O-][P@@]1(=O)OC[C@H]2[NH+](N1)C[C@H]1[C@H](C2)C=C(C(=C1)S(=O)(=O)Oc1ccccc1)Cc1ccccc1 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H25N2O6PS/c26-32(27)24-25-15-20-14-23(33(28,29)31-22-9-5-2-6-10-22)19(11-17-7-3-1-4-8-17)12-18(20)13-21(25)16-30-32/h1-10,12,14,18,20-21,25H,11,13,15-16H2,(H,24,26)/t18-,20-,21-,32-/m0/s1 |
| Total Energy | -2181.225472 |
| Entropy | 2.897334D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.224527 |
| Standard InChI Key | InChIKey=CMQBNAGHTWJCLG-PFBHQMPISA-N |
| Final Isomeric SMILES | [O][P]1(=O)N[NH]2C[C@@H]3C=C(C(=C[C@H]3C[C@H]2CO1)C[C]4[CH][CH][CH][CH][CH]4)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=[P@@]1([O])OC[C@H]2[N@H](N1)C[C@H]1[C@H](C2)C=C(C(=C1)S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1)C[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2181.310911 |
| Thermal correction to Energy | 0.526044 |
| Thermal correction to Enthalpy | 0.526988 |
| Thermal correction to Gibbs energy | 0.440605 |
