| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCSC1([C@]2(C3=C(CCC3)[NH2+][C@@H]([C@@]2(C(=[NH+]1)N)C#N)c4ccccc4)C#N)SCCCC |
| Molar mass | 481.23339 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97127 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.621924 |
| InChI | InChI=1/C26H35N5S2/c1-3-5-15-32-26(33-16-6-4-2)25(18-28)20-13-10-14-21(20)30-22(19-11-8-7-9-12-19)24(25,17-27)23(29)31-26/h7-9,11-12,22,31H,3-6,10,13-16,29-30H2,1-2H3/t22-,24-,25+/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2070.994549 |
| Input SMILES | CCCCSC1(SCCCC)[NH+]=C([C@@]2([C@]1(C#N)C1=C(CCC1)[NH2+][C@@H]2c1ccccc1)C#N)N |
| Number of orbitals | 573 |
| Number of virtual orbitals | 445 |
| Standard InChI | InChI=1S/C26H35N5S2/c1-3-5-15-32-26(33-16-6-4-2)25(18-28)20-13-10-14-21(20)30-22(19-11-8-7-9-12-19)24(25,17-27)23(29)31-26/h7-9,11-12,22,31H,3-6,10,13-16,29-30H2,1-2H3/t22-,24-,25+/m1/s1 |
| Total Energy | -2070.961875 |
| Entropy | 3.357806D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2070.96093 |
| Standard InChI Key | InChIKey=AVUUVMNYOGRAHK-GPXOXTDOSA-N |
| Final Isomeric SMILES | CCCCSC1(N[C](N)[C@@]2(C#N)[C@H]([NH2]C3=C(CCC3)[C@]12C#N)[C]4[CH][CH][CH][CH][CH]4)SCCCC |
| SMILES | CCCCSC1(SCCCC)[NH][C]([NH2])[C@@]2([C@]1(C#N)C1=C(CCC1)[NH2][C@@H]2[C]1[CH][CH][CH][CH][CH]1)C#N |
| Gibbs energy | -2071.061043 |
| Thermal correction to Energy | 0.654598 |
| Thermal correction to Enthalpy | 0.655543 |
| Thermal correction to Gibbs energy | 0.55543 |
