| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n2ccccc2n1)C(=O)C3=C(C(=O)N([C@H]3c4cc(c(c(c4)OC)OC)OC)CC[NH+](C)C)[O-] |
| Molar mass | 494.21653 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.96065 |
| Number of basis functions | 600 |
| Zero Point Vibrational Energy | 0.580886 |
| InChI | InChI=1/C26H30N4O6/c1-15-21(29-10-8-7-9-19(29)27-15)23(31)20-22(30(12-11-28(2)3)26(33)24(20)32)16-13-17(34-4)25(36-6)18(14-16)35-5/h7-10,13-14,22,28H,11-12H2,1-6H3/t22-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1668.33127 |
| Input SMILES | COc1cc(cc(c1OC)OC)[C@@H]1N(CC[NH+](C)C)C(=O)C(=C1C(=O)c1c(C)nc2n1cccc2)[O-] |
| Number of orbitals | 600 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C26H30N4O6/c1-15-21(29-10-8-7-9-19(29)27-15)23(31)20-22(30(12-11-28(2)3)26(33)24(20)32)16-13-17(34-4)25(36-6)18(14-16)35-5/h7-10,13-14,22,28H,11-12H2,1-6H3/t22-/m0/s1 |
| Total Energy | -1668.298354 |
| Entropy | 3.402448D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.29741 |
| Standard InChI Key | InChIKey=AVWOATQPXXAUFN-QFIPXVFZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][C](OC)[C]1OC)[C@H]2[C](C(=O)[C]([O])N2CC[NH](C)C)C(=O)[C]3[C](C)[N][C]4C=CC=CN34 |
| SMILES | CO[C]1[CH][C]([CH][C]([C]1OC)OC)[C@@H]1N(CC[NH](C)C)[C]([O])[C]([C]1[C](=O)[C]1[C]([N][C]2[CH]=[CH][CH]=CN12)C)=O |
| Gibbs energy | -1668.398854 |
| Thermal correction to Energy | 0.613803 |
| Thermal correction to Enthalpy | 0.614747 |
| Thermal correction to Gibbs energy | 0.513303 |
