| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)C1CCC(=N[n+]2c(csc2NC3CCCCC3)c4ccc(cc4)[N+](=O)[O-])CC1 |
| Molar mass | 469.26372 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94678 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.649898 |
| InChI | InChI=1/C26H37N4O2S/c1-4-26(2,3)20-12-14-22(15-13-20)28-29-24(19-10-16-23(17-11-19)30(31)32)18-33-25(29)27-21-8-6-5-7-9-21/h10-11,16-18,20-21,27H,4-9,12-15H2,1-3H3/t20- |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1770.169178 |
| Input SMILES | CCC(C1CCC(=N[n+]2c(scc2c2ccc(cc2)[N+](=O)[O-])NC2CCCCC2)CC1)(C)C |
| Number of orbitals | 573 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C26H37N4O2S/c1-4-26(2,3)20-12-14-22(15-13-20)28-29-24(19-10-16-23(17-11-19)30(31)32)18-33-25(29)27-21-8-6-5-7-9-21/h10-11,16-18,20-21,27H,4-9,12-15H2,1-3H3/t20- |
| Total Energy | -1770.138851 |
| Entropy | 3.250109D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1770.137907 |
| Standard InChI Key | InChIKey=ASVSREQBPUBXKU-SFMCTIQFSA-N |
| Final Isomeric SMILES | CCC(C)(C)C1CCC(CC1)=NN2[C](NC3CCCCC3)SC=C2[C]4[CH][CH][C]([CH][CH]4)N([O])[O] |
| SMILES | CCC([C@@H]1CC/C(=N\[N]2[C](SC=C2[C]2[CH][CH][C]([CH][CH]2)[N]([O])[O])[NH]C2CCCCC2)/CC1)(C)C |
| Gibbs energy | -1770.234809 |
| Thermal correction to Energy | 0.680225 |
| Thermal correction to Enthalpy | 0.681169 |
| Thermal correction to Gibbs energy | 0.584268 |
