| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)c(c([nH]2)O)/N=N/C(=[NH+]/C[C@@H]3CCCO3)/[S-])C |
| Molar mass | 332.1307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.04227 |
| Number of basis functions | 389 |
| Zero Point Vibrational Energy | 0.377718 |
| InChI | InChI=1/C16H21N4O2S/c1-9-6-10(2)13-12(7-9)14(15(21)18-13)19-20-16(23)17-8-11-4-3-5-22-11/h6-7,11,18,21H,3-5,8H2,1-2H3,(H2,17,20,23)/t11-/m0/s1/f/h17,23H |
| Number of occupied orbitals | 88 |
| Energy at 0K | -1382.15918 |
| Input SMILES | [S-]/C(=[NH+]\C[C@@H]1CCCO1)/N=N/c1c(O)[nH]c2c1cc(C)cc2C |
| Number of orbitals | 389 |
| Number of virtual orbitals | 301 |
| Standard InChI | InChI=1S/C16H21N4O2S/c1-9-6-10(2)13-12(7-9)14(15(21)18-13)19-20-16(23)17-8-11-4-3-5-22-11/h6-7,11,18,21H,3-5,8H2,1-2H3,(H2,17,20,23)/t11-/m0/s1 |
| Total Energy | -1382.138214 |
| Entropy | 2.532349D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1382.13727 |
| Standard InChI Key | InChIKey=TZTJUUXTFHGZIK-NSHDSACASA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2N[C](O)[C]([N][N][C](S)NC[C@@H]3CCCO3)[C]2[CH]1 |
| SMILES | S[C]([NH]C[C@@H]1CCCO1)[N][N][C]1[C]([OH])[NH][C]2[C]1[CH][C]([CH][C]2C)C |
| Gibbs energy | -1382.212772 |
| Thermal correction to Energy | 0.398684 |
| Thermal correction to Enthalpy | 0.399628 |
| Thermal correction to Gibbs energy | 0.324126 |
