| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1CC[NH+]([C@@H](C1)C)Cc2nc(c3ccsc3n2)N |
| Molar mass | 277.14869 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.29617 |
| Number of basis functions | 331 |
| Zero Point Vibrational Energy | 0.372518 |
| InChI | InChI=1/C14H21N4S/c1-9-3-5-18(10(2)7-9)8-12-16-13(15)11-4-6-19-14(11)17-12/h4,6,9-10,18H,3,5,7-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m1/s1/f/h15H2 |
| Number of occupied orbitals | 74 |
| Energy at 0K | -1157.156336 |
| Input SMILES | C[C@@H]1CC[NH+]([C@@H](C1)C)Cc1nc(N)c2c(n1)scc2 |
| Number of orbitals | 331 |
| Number of virtual orbitals | 257 |
| Standard InChI | InChI=1S/C14H21N4S/c1-9-3-5-18(10(2)7-9)8-12-16-13(15)11-4-6-19-14(11)17-12/h4,6,9-10,18H,3,5,7-8H2,1-2H3,(H2,15,16,17)/t9-,10-/m1/s1 |
| Total Energy | -1157.139593 |
| Entropy | 2.114238D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1157.138649 |
| Standard InChI Key | InChIKey=YEWUULWMOIEUDP-NXEZZACHSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[NH](C[C]2[N][C](N)[C]3C=CS[C]3[N]2)[C@H](C)C1 |
| SMILES | C[C@@H]1CC[NH]([C@@H](C1)C)C[C]1[N][C]([NH2])[C]2[C]([N]1)SC=[CH]2 |
| Gibbs energy | -1157.201685 |
| Thermal correction to Energy | 0.389261 |
| Thermal correction to Enthalpy | 0.390205 |
| Thermal correction to Gibbs energy | 0.327169 |
