| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(on1)C)COc2ccc(cc2OC)[C@H]3[NH+]=C(Nc4n3c5cc6c(cc5n4)OCCCO6)N |
| Molar mass | 491.20429 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.38841 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.548516 |
| InChI | InChI=1/C25H28N6O5/c1-13-16(14(2)36-30-13)12-35-19-6-5-15(9-20(19)32-3)23-28-24(26)29-25-27-17-10-21-22(11-18(17)31(23)25)34-8-4-7-33-21/h5-6,9-11,23-24,28H,4,7-8,12,26H2,1-3H3,(H,27,29)/t23-,24+/m0/s1/f/h29H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1662.624343 |
| Input SMILES | COc1cc(ccc1OCc1c(C)noc1C)[C@H]1[NH+]=C(N)Nc2n1c1cc3OCCCOc3cc1n2 |
| Number of orbitals | 594 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C25H28N6O5/c1-13-16(14(2)36-30-13)12-35-19-6-5-15(9-20(19)32-3)23-28-24(26)29-25-27-17-10-21-22(11-18(17)31(23)25)34-8-4-7-33-21/h5-6,9-11,23-24,28H,4,7-8,12,26H2,1-3H3,(H,27,29)/t23-,24+/m0/s1 |
| Total Energy | -1662.59406 |
| Entropy | 3.232366D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1662.593115 |
| Standard InChI Key | InChIKey=UNKVIOKBCSASHB-BJKOFHAPSA-N |
| Final Isomeric SMILES | COc1cc(ccc1OCc2c(C)onc2C)[C@H]3N[C@@H](N)Nc4nc5cc6OCCCOc6cc5n34 |
| SMILES | COc1cc(ccc1OCc1c(C)noc1C)[C@H]1N[C@@H](N)Nc2n1c1cc3OCCCOc3cc1n2 |
| Gibbs energy | -1662.689488 |
| Thermal correction to Energy | 0.578799 |
| Thermal correction to Enthalpy | 0.579743 |
| Thermal correction to Gibbs energy | 0.48337 |
