| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)N(C(=O)[C@H]2CC(=C3[NH+]2Cc4ccccc4N3)Cl)S(=O)(=O)Oc5ccccc5 |
| Molar mass | 482.09413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.24991 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.451125 |
| InChI | InChI=1/C24H21ClN3O4S/c25-20-15-22(27-16-17-9-7-8-14-21(17)26-23(20)27)24(29)28(18-10-3-1-4-11-18)33(30,31)32-19-12-5-2-6-13-19/h1-14,22,26-27H,15-16H2/t22-/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2240.107637 |
| Input SMILES | ClC1=C2Nc3ccccc3C[NH+]2[C@H](C1)C(=O)N(S(=O)(=O)Oc1ccccc1)c1ccccc1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H21ClN3O4S/c25-20-15-22(27-16-17-9-7-8-14-21(17)26-23(20)27)24(29)28(18-10-3-1-4-11-18)33(30,31)32-19-12-5-2-6-13-19/h1-14,22,26-27H,15-16H2/t22-/m1/s1 |
| Total Energy | -2240.081652 |
| Entropy | 2.950729D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2240.080708 |
| Standard InChI Key | InChIKey=NMNLKPQSWNFXFQ-JOCHJYFZSA-N |
| Final Isomeric SMILES | ClC1=C2N[C]3[CH][CH][CH][CH][C]3C[NH]2[C@H](C1)C(=O)N([C]4[CH][CH][CH][CH][CH]4)[S](=O)(=O)O[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | ClC1=C2N[C]3[CH][CH][CH][CH][C]3C[NH]2[C@H](C1)C(=O)N(S(=O)(=O)O[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2240.168684 |
| Thermal correction to Energy | 0.47711 |
| Thermal correction to Enthalpy | 0.478054 |
| Thermal correction to Gibbs energy | 0.390077 |
