| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)N1C(=O)/C(=C/c2cc3ccccc3nc2N4CCOCC4)/SC1=S |
| Molar mass | 413.12317 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.35574 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.444464 |
| InChI | InChI=1/C21H23N3O2S2/c1-3-14(2)24-20(25)18(28-21(24)27)13-16-12-15-6-4-5-7-17(15)22-19(16)23-8-10-26-11-9-23/h4-7,12-14H,3,8-11H2,1-2H3/b18-13-/t14-/m0/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1916.288595 |
| Input SMILES | CC[C@@H](N1C(=S)S/C(=C\c2cc3ccccc3nc2N2CCOCC2)/C1=O)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 365 |
| Standard InChI | InChI=1S/C21H23N3O2S2/c1-3-14(2)24-20(25)18(28-21(24)27)13-16-12-15-6-4-5-7-17(15)22-19(16)23-8-10-26-11-9-23/h4-7,12-14H,3,8-11H2,1-2H3/b18-13-/t14-/m0/s1 |
| Total Energy | -1916.264659 |
| Entropy | 2.718263D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1916.263715 |
| Standard InChI Key | InChIKey=IPWUQEQEXLYLPZ-RVAQLADHSA-N |
| Final Isomeric SMILES | CC[C@H](C)N1C(=S)S\C(=C/[C]2[CH][C]3C=C[CH][CH][C]3[N][C]2N4CCOCC4)C1=O |
| SMILES | CC[C@@H]([N]1[C](=S)S/C(=C\[C]2[CH][C]3[CH]=[CH][CH][CH][C]3[N][C]2N2CCOCC2)/C1=O)C |
| Gibbs energy | -1916.34476 |
| Thermal correction to Energy | 0.4684 |
| Thermal correction to Enthalpy | 0.469344 |
| Thermal correction to Gibbs energy | 0.388299 |
