| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](c1ccc(cc1)S(=O)(=O)N[C@H](C)C(=O)NC)[NH3+] |
| Molar mass | 286.12254 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.70924 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.35309 |
| InChI | InChI=1/C12H20N3O3S/c1-8(13)10-4-6-11(7-5-10)19(17,18)15-9(2)12(16)14-3/h4-9,15H,1-3,13H3,(H,14,16)/t8-,9+/m0/s1/f/h14H |
| Number of occupied orbitals | 76 |
| Energy at 0K | -1250.881719 |
| Input SMILES | CNC(=O)[C@H](NS(=O)(=O)c1ccc(cc1)[C@@H]([NH3+])C)C |
| Number of orbitals | 329 |
| Number of virtual orbitals | 253 |
| Standard InChI | InChI=1S/C12H20N3O3S/c1-8(13)10-4-6-11(7-5-10)19(17,18)15-9(2)12(16)14-3/h4-9,15H,1-3,13H3,(H,14,16)/t8-,9+/m0/s1 |
| Total Energy | -1250.861898 |
| Entropy | 2.447023D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1250.860954 |
| Standard InChI Key | InChIKey=WPDNMNLTMMBOAG-DTWKUNHWSA-N |
| Final Isomeric SMILES | CNC(=O)[C@@H](C)N[S](=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C@H](C)[NH3] |
| SMILES | CNC(=O)[C@H](NS(=O)(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]([NH3])C)C |
| Gibbs energy | -1250.933912 |
| Thermal correction to Energy | 0.372911 |
| Thermal correction to Enthalpy | 0.373855 |
| Thermal correction to Gibbs energy | 0.300897 |
