| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N[C@@H]2[C@@H]([NH+]=C3N2C=CC=C3)[C@@H]4C=c5cc(ccc5=[NH+]C4=O)OC |
| Molar mass | 414.20558 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.73694 |
| Number of basis functions | 517 |
| Zero Point Vibrational Energy | 0.508777 |
| InChI | InChI=1/C25H26N4O2/c1-15-7-8-18(12-16(15)2)26-24-23(28-22-6-4-5-11-29(22)24)20-14-17-13-19(31-3)9-10-21(17)27-25(20)30/h4-14,20,23-24,26,28H,1-3H3,(H,27,30)/t20-,23-,24-/m0/s1/f/h27H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1328.371695 |
| Input SMILES | COc1ccc2=[NH+]C(=O)[C@@H](C=c2c1)[C@@H]1[NH+]=C2N([C@@H]1Nc1ccc(c(c1)C)C)C=CC=C2 |
| Number of orbitals | 517 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C25H26N4O2/c1-15-7-8-18(12-16(15)2)26-24-23(28-22-6-4-5-11-29(22)24)20-14-17-13-19(31-3)9-10-21(17)27-25(20)30/h4-14,20,23-24,26,28H,1-3H3,(H,27,30)/t20-,23-,24-/m0/s1 |
| Total Energy | -1328.346271 |
| Entropy | 2.859869D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1328.345326 |
| Standard InChI Key | InChIKey=NGMVQUMDOWFPSA-OYDLWJJNSA-N |
| Final Isomeric SMILES | COC1=CC2=C[C@@H]([C@@H]3N[C]4[CH][CH]C=CN4[C@@H]3N[C]5[CH][CH][C](C)[C](C)[CH]5)C(=O)N[C]2[CH][CH]1 |
| SMILES | CO[C]1[CH][CH][C]2[C](=C[C@H](C(=O)N2)[C@@H]2N[C]3[N]([C@@H]2N[C]2[CH][CH][C]([C]([CH]2)C)C)C=[CH][CH][CH]3)C=1 |
| Gibbs energy | -1328.430593 |
| Thermal correction to Energy | 0.534201 |
| Thermal correction to Enthalpy | 0.535145 |
| Thermal correction to Gibbs energy | 0.449879 |
