| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+](Cc1ccc(c(c1)OC)OC)Cc2cc(=O)n3c(n2)cc([nH]3)c4ccc(cc4)C |
| Molar mass | 447.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.43711 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.579682 |
| InChI | InChI=1/C26H31N4O3/c1-5-12-29(16-19-8-11-23(32-3)24(13-19)33-4)17-21-14-26(31)30-25(27-21)15-22(28-30)20-9-6-18(2)7-10-20/h6-11,13-15,28-29H,5,12,16-17H2,1-4H3 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1444.204562 |
| Input SMILES | CCC[NH+](Cc1cc(=O)n2c(n1)cc([nH]2)c1ccc(cc1)C)Cc1ccc(c(c1)OC)OC |
| Number of orbitals | 557 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C26H31N4O3/c1-5-12-29(16-19-8-11-23(32-3)24(13-19)33-4)17-21-14-26(31)30-25(27-21)15-22(28-30)20-9-6-18(2)7-10-20/h6-11,13-15,28-29H,5,12,16-17H2,1-4H3 |
| Total Energy | -1444.174517 |
| Entropy | 3.318196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.173573 |
| Standard InChI Key | InChIKey=UZMPWLLSMPVBQH-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC[NH](C[C]1[CH][CH][C](OC)[C]([CH]1)OC)C[C]2[CH]C(=O)N3N[C]([CH][C]3[N]2)[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CCC[NH](C[C]1[CH][C](=O)N2[C]([N]1)[CH][C](N2)[C]1[CH][CH][C]([CH][CH]1)C)C[C]1[CH][CH][C]([C]([CH]1)OC)OC |
| Gibbs energy | -1444.272505 |
| Thermal correction to Energy | 0.609727 |
| Thermal correction to Enthalpy | 0.610671 |
| Thermal correction to Gibbs energy | 0.511738 |
