| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](NC(=O)N1)c2ccc(c(c2)OC)OCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)C(=O)OC |
| Molar mass | 492.18831 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.08088 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.531799 |
| InChI | InChI=1/C25H29N5O6/c1-14-22(24(32)35-3)23(29-25(33)28-14)15-8-9-19(20(10-15)34-2)36-13-21(31)30-27-12-16-11-26-18-7-5-4-6-17(16)18/h4-10,12,16-18,23,26H,11,13H2,1-3H3,(H,30,31)(H2,28,29,33)/b27-12+/t16-,17+,18+,23+/m1/s1/f/h28-30H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1682.501037 |
| Input SMILES | COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(c(c1)OC)OCC(=O)N/N=C/C1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C25H29N5O6/c1-14-22(24(32)35-3)23(29-25(33)28-14)15-8-9-19(20(10-15)34-2)36-13-21(31)30-27-12-16-11-26-18-7-5-4-6-17(16)18/h4-10,12,16-18,23,26H,11,13H2,1-3H3,(H,30,31)(H2,28,29,33)/b27-12+/t16-,17+,18+,23+/m1/s1 |
| Total Energy | -1682.468864 |
| Entropy | 3.511991D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1682.46792 |
| Standard InChI Key | InChIKey=OITJJMJCXOIFFN-XDPZMCAOSA-N |
| Final Isomeric SMILES | COC(=O)C1=C(C)NC(=O)N[C@H]1c2ccc(OCC(=O)N\N=C\[C@H]3CN[C@H]4C=CC=C[C@@H]34)c(OC)c2 |
| SMILES | COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(c(c1)OC)OCC(=O)N/N=C/[C@H]1CN[C@@H]2[C@H]1C=CC=C2 |
| Gibbs energy | -1682.57263 |
| Thermal correction to Energy | 0.563972 |
| Thermal correction to Enthalpy | 0.564916 |
| Thermal correction to Gibbs energy | 0.460205 |
