| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)n2c(c3c(nc(nc3[nH+]2)NCCOC)c4cccc(c4)OC)N |
| Molar mass | 433.2352 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.24283 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.548663 |
| InChI | InChI=1/C24H29N6O2/c1-15(2)16-8-10-18(11-9-16)30-22(25)20-21(17-6-5-7-19(14-17)32-4)27-24(26-12-13-31-3)28-23(20)29-30/h5-11,14-15H,12-13,25H2,1-4H3,(H2,26,27,28,29)/f/h26,29H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1401.414197 |
| Input SMILES | COCCNc1nc2[nH+]n(c(c2c(n1)c1cccc(c1)OC)N)c1ccc(cc1)C(C)C |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H29N6O2/c1-15(2)16-8-10-18(11-9-16)30-22(25)20-21(17-6-5-7-19(14-17)32-4)27-24(26-12-13-31-3)28-23(20)29-30/h5-11,14-15H,12-13,25H2,1-4H3,(H2,26,27,28,29) |
| Total Energy | -1401.385346 |
| Entropy | 3.130169D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1401.384402 |
| Standard InChI Key | InChIKey=PRCLSBDPVORWSY-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN[C]1[N][C]2NN([C]3[CH][CH][C]([CH][CH]3)C(C)C)[C](N)[C]2[C]([N]1)[C]4[CH][CH][CH][C]([CH]4)OC |
| SMILES | COCC[NH][C]1[N][C]2[C]([C]([N]1)[C]1[CH][CH][CH][C]([CH]1)OC)[C]([NH2])[N@](N2)[C]1[CH][CH][C]([CH][CH]1)C(C)C |
| Gibbs energy | -1401.477728 |
| Thermal correction to Energy | 0.577515 |
| Thermal correction to Enthalpy | 0.578459 |
| Thermal correction to Gibbs energy | 0.485133 |
