| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC/[NH+]=C/1\N(Cc2cc3cc(c(cc3nc2S1)C)C)CCc4ccccc4 |
| Molar mass | 390.20039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.35575 |
| Number of basis functions | 480 |
| Zero Point Vibrational Energy | 0.510247 |
| InChI | InChI=1/C24H28N3S/c1-4-11-25-24-27(12-10-19-8-6-5-7-9-19)16-21-15-20-13-17(2)18(3)14-22(20)26-23(21)28-24/h5-9,13-15,25H,4,10-12,16H2,1-3H3 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1485.338244 |
| Input SMILES | CCC/[NH+]=C\1/Sc2nc3cc(C)c(cc3cc2CN1CCc1ccccc1)C |
| Number of orbitals | 480 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C24H28N3S/c1-4-11-25-24-27(12-10-19-8-6-5-7-9-19)16-21-15-20-13-17(2)18(3)14-22(20)26-23(21)28-24/h5-9,13-15,25H,4,10-12,16H2,1-3H3 |
| Total Energy | -1485.31326 |
| Entropy | 2.823713D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.312316 |
| Standard InChI Key | InChIKey=AKFBKHLTCPRVIG-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCN[C]1S[C]2[N][C]3C=C(C)C(=C[C]3[CH][C]2CN1CC[C]4[CH][CH][CH][CH][CH]4)C |
| SMILES | CCC[NH][C]1S[C]2[N][C]3[CH]=[C]([C](=[CH][C]3[CH][C]2C[N]1CC[C]1[CH][CH][CH][CH][CH]1)C)C |
| Gibbs energy | -1485.396505 |
| Thermal correction to Energy | 0.535232 |
| Thermal correction to Enthalpy | 0.536176 |
| Thermal correction to Gibbs energy | 0.451987 |
