| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](CCCNS(=O)(=O)c1ccc2c(c1)c(=O)[nH]c(=O)[nH]2)Cc3ccccc3 |
| Molar mass | 403.144 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.35168 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.44956 |
| InChI | InChI=1/C19H23N4O4S/c1-23(13-14-6-3-2-4-7-14)11-5-10-20-28(26,27)15-8-9-17-16(12-15)18(24)22-19(25)21-17/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,20,26,27)(H2,21,22,24,25)/f/h20-22H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1646.991494 |
| Input SMILES | O=c1[nH]c(=O)c2c([nH]1)ccc(c2)S(=O)(=O)NCCC[NH+](Cc1ccccc1)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C19H23N4O4S/c1-23(13-14-6-3-2-4-7-14)11-5-10-20-28(26,27)15-8-9-17-16(12-15)18(24)22-19(25)21-17/h2-4,6-9,12,23H,5,10-11,13H2,1H3,(H,20,26,27)(H2,21,22,24,25) |
| Total Energy | -1646.967169 |
| Entropy | 2.868087D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1646.966225 |
| Standard InChI Key | InChIKey=IMXXOJKRMRIAPW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[NH](CCCN[S]([O])(=O)[C]1[CH][CH][C]2NC(=O)NC(=O)[C]2[CH]1)C[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | C[NH](C[C]1[CH][CH][CH][CH][CH]1)CCCN[S@]([O])(=O)[C]1[CH][CH][C]2[C]([CH]1)C(=O)NC(=O)N2 |
| Gibbs energy | -1647.051737 |
| Thermal correction to Energy | 0.473884 |
| Thermal correction to Enthalpy | 0.474829 |
| Thermal correction to Gibbs energy | 0.389317 |
