| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Oc3ccc4c(c3)OC(=O)[C@H]5[C@@H]4CCC5 |
| Molar mass | 491.21821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.69477 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.595983 |
| InChI | InChI=1/C28H32N2O6/c1-28(2,3)36-27(33)30-23(13-16-15-29-22-10-5-4-7-18(16)22)26(32)34-17-11-12-20-19-8-6-9-21(19)25(31)35-24(20)14-17/h4-5,7,10-12,14,19,21-23,29H,6,8-9,13,15H2,1-3H3,(H,30,33)/t19-,21-,22-,23+/m1/s1/f/h30H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1635.716045 |
| Input SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)OC(=O)[C@H]1[C@@H]2CCC1)CC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 602 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C28H32N2O6/c1-28(2,3)36-27(33)30-23(13-16-15-29-22-10-5-4-7-18(16)22)26(32)34-17-11-12-20-19-8-6-9-21(19)25(31)35-24(20)14-17/h4-5,7,10-12,14,19,21-23,29H,6,8-9,13,15H2,1-3H3,(H,30,33)/t19-,21-,22-,23+/m1/s1 |
| Total Energy | -1635.685225 |
| Entropy | 3.332450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1635.684281 |
| Standard InChI Key | InChIKey=MBXWLXCDWLJRJR-ADHNFCLRSA-N |
| Final Isomeric SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=C2C=CC=C[C@H]2NC1)C(=O)Oc3ccc4[C@H]5CCC[C@H]5C(=O)Oc4c3 |
| SMILES | O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)OC(=O)[C@H]1[C@@H]2CCC1)CC1=C2C=CC=C[C@H]2NC1 |
| Gibbs energy | -1635.783638 |
| Thermal correction to Energy | 0.626803 |
| Thermal correction to Enthalpy | 0.627748 |
| Thermal correction to Gibbs energy | 0.52839 |
