| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=N[C@H](S1)[C@H](Cc2c[nH]c3c2cccc3)[NH3+])C |
| Molar mass | 274.13779 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.28855 |
| Number of basis functions | 329 |
| Zero Point Vibrational Energy | 0.359528 |
| InChI | InChI=1/C15H20N3S/c1-9-10(2)19-15(18-9)13(16)7-11-8-17-14-6-4-3-5-12(11)14/h3-6,8,10,13,15,17H,7H2,1-2,16H3/t10-,13-,15+/m0/s1 |
| Number of occupied orbitals | 73 |
| Energy at 0K | -1139.977805 |
| Input SMILES | CC1=N[C@H](S[C@H]1C)[C@H](Cc1c[nH]c2c1cccc2)[NH3+] |
| Number of orbitals | 329 |
| Number of virtual orbitals | 256 |
| Standard InChI | InChI=1S/C15H20N3S/c1-9-10(2)19-15(18-9)13(16)7-11-8-17-14-6-4-3-5-12(11)14/h3-6,8,10,13,15,17H,7H2,1-2,16H3/t10-,13-,15+/m0/s1 |
| Total Energy | -1139.96093 |
| Entropy | 2.133859D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1139.959986 |
| Standard InChI Key | InChIKey=PNGWJULOEHBPGR-VZJVUDMVSA-N |
| Final Isomeric SMILES | C[C@@H]1S[C@@H](N=C1C)[C@@H]([NH3])CC2=CN[C]3[CH][CH][CH][CH][C]23 |
| SMILES | [NH3][C@H]([C@@H]1N=C([C@@H](S1)C)C)C[C]1=CN[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1140.023607 |
| Thermal correction to Energy | 0.376404 |
| Thermal correction to Enthalpy | 0.377348 |
| Thermal correction to Gibbs energy | 0.313727 |
