| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1)C(=O)Nc2c(c3c(s2)C[NH+](CC3)C)C(=O)N)C |
| Molar mass | 344.14327 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67902 |
| Number of basis functions | 408 |
| Zero Point Vibrational Energy | 0.41192 |
| InChI | InChI=1/C18H22N3O2S/c1-10-6-11(2)8-12(7-10)17(23)20-18-15(16(19)22)13-4-5-21(3)9-14(13)24-18/h6-8,21H,4-5,9H2,1-3H3,(H2,19,22)(H,20,23)/f/h20H,19H2 |
| Number of occupied orbitals | 91 |
| Energy at 0K | -1404.4524 |
| Input SMILES | C[NH+]1CCc2c(C1)sc(c2C(=O)N)NC(=O)c1cc(C)cc(c1)C |
| Number of orbitals | 408 |
| Number of virtual orbitals | 317 |
| Standard InChI | InChI=1S/C18H22N3O2S/c1-10-6-11(2)8-12(7-10)17(23)20-18-15(16(19)22)13-4-5-21(3)9-14(13)24-18/h6-8,21H,4-5,9H2,1-3H3,(H2,19,22)(H,20,23) |
| Total Energy | -1404.430117 |
| Entropy | 2.609559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1404.429173 |
| Standard InChI Key | InChIKey=UVQIGPXYCWIMEU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[CH][C]([CH]1)C(=O)N[C]2SC3=C(CC[NH](C)C3)[C]2C(N)=O |
| SMILES | C[NH]1CC[C]2=C(C1)S[C]([C]2C(=O)N)NC(=O)[C]1[CH][C]([CH][C]([CH]1)C)C |
| Gibbs energy | -1404.506977 |
| Thermal correction to Energy | 0.434204 |
| Thermal correction to Enthalpy | 0.435148 |
| Thermal correction to Gibbs energy | 0.357344 |
