| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)/N=C\2/[C@@H]([NH+]=c3ccccc3=N2)Nc4ccc(c(c4)O)C(=O)[O-] |
| Molar mass | 450.09979 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.21366 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.404955 |
| InChI | InChI=1/C22H18N4O5S/c1-13-6-9-15(10-7-13)32(30,31)26-21-20(24-17-4-2-3-5-18(17)25-21)23-14-8-11-16(22(28)29)19(27)12-14/h2-12,20,23-24,27H,1H3/t20-/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1832.597129 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)/N=C/1\N=c2ccccc2=[NH+][C@H]1Nc1ccc(c(c1)O)C(=O)[O-] |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C22H18N4O5S/c1-13-6-9-15(10-7-13)32(30,31)26-21-20(24-17-4-2-3-5-18(17)25-21)23-14-8-11-16(22(28)29)19(27)12-14/h2-12,20,23-24,27H,1H3/t20-/m1/s1 |
| Total Energy | -1832.571409 |
| Entropy | 2.991212D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1832.570465 |
| Standard InChI Key | InChIKey=JHTSKOPLWHRQCV-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)N=C2N=C3C=CC=C[C]3N[C@H]2N[C]4[CH][CH][C]([C](O)[CH]4)C([O])=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)/N=C/1\N=C2C=CC=[CH][C]2[NH][C@H]1N[C]1[CH][CH][C]([C]([CH]1)O)[C]([O])=O |
| Gibbs energy | -1832.659648 |
| Thermal correction to Energy | 0.430674 |
| Thermal correction to Enthalpy | 0.431618 |
| Thermal correction to Gibbs energy | 0.342435 |
