| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc([nH+]c(c1C(=S)N)N2C[C@@H](OC[C@@H]2C)C)C |
| Molar mass | 280.14836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.14541 |
| Number of basis functions | 333 |
| Zero Point Vibrational Energy | 0.380474 |
| InChI | InChI=1/C14H22N3OS/c1-8-5-9(2)16-14(12(8)13(15)19)17-6-11(4)18-7-10(17)3/h5,10-11,16H,6-7H2,1-4H3,(H2,15,19)/t10-,11-/m0/s1/f/h15H2 |
| Number of occupied orbitals | 75 |
| Energy at 0K | -1178.111009 |
| Input SMILES | C[C@@H]1OC[C@@H](N(C1)c1[nH+]c(C)cc(c1C(=S)N)C)C |
| Number of orbitals | 333 |
| Number of virtual orbitals | 258 |
| Standard InChI | InChI=1S/C14H22N3OS/c1-8-5-9(2)16-14(12(8)13(15)19)17-6-11(4)18-7-10(17)3/h5,10-11,16H,6-7H2,1-4H3,(H2,15,19)/t10-,11-/m0/s1 |
| Total Energy | -1178.09241 |
| Entropy | 2.205467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1178.091466 |
| Standard InChI Key | InChIKey=HSFCUQKOOXZWDY-QWRGUYRKSA-N |
| Final Isomeric SMILES | C[C]1C=C(C)N[C]([C]1C(N)=S)N2C[C@H](C)OC[C@@H]2C |
| SMILES | C[C@@H]1OC[C@@H]([N@]([C]2[C]([C]([CH]=C(N2)C)C)[C]([NH2])=S)C1)C |
| Gibbs energy | -1178.157222 |
| Thermal correction to Energy | 0.399073 |
| Thermal correction to Enthalpy | 0.400017 |
| Thermal correction to Gibbs energy | 0.334261 |
