| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2c(c(c(c(=O)o2)C)C)c(c1)OC(=O)[C@H](CC3=c4ccccc4=[NH+]C3)NC(=O)OC(C)(C)C |
| Molar mass | 491.21821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.07762 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.590519 |
| InChI | InChI=1/C28H32N2O6/c1-15-11-22-24(16(2)17(3)25(31)34-22)23(12-15)35-26(32)21(30-27(33)36-28(4,5)6)13-18-14-29-20-10-8-7-9-19(18)20/h7-12,20-21,29H,13-14H2,1-6H3,(H,30,33)/t20-,21+/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1635.712313 |
| Input SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)CC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32N2O6/c1-15-11-22-24(16(2)17(3)25(31)34-22)23(12-15)35-26(32)21(30-27(33)36-28(4,5)6)13-18-14-29-20-10-8-7-9-19(18)20/h7-12,20-21,29H,13-14H2,1-6H3,(H,30,33)/t20-,21+/m1/s1 |
| Total Energy | -1635.679388 |
| Entropy | 3.476136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1635.678444 |
| Standard InChI Key | InChIKey=DEHKYFGHUHJYAG-RTWAWAEBSA-N |
| Final Isomeric SMILES | Cc1cc(OC(=O)[C@H](CC2=C3C=CC=C[C@H]3NC2)NC(=O)OC(C)(C)C)c4C(=C(C)C(=O)Oc4c1)C |
| SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)CC1=C2C=CC=C[C@H]2NC1 |
| Gibbs energy | -1635.782085 |
| Thermal correction to Energy | 0.623444 |
| Thermal correction to Enthalpy | 0.624388 |
| Thermal correction to Gibbs energy | 0.520747 |
