| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H]2COc3ccccc3N2C(=O)CN4C(=O)[C@H](NC4=O)CC5=c6ccccc6=[NH+]C5 |
| Molar mass | 481.18758 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.27381 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.528732 |
| InChI | InChI=1/C28H26N4O4/c33-26(32-23-12-6-7-13-25(23)36-17-24(32)18-8-2-1-3-9-18)16-31-27(34)22(30-28(31)35)14-19-15-29-21-11-5-4-10-20(19)21/h1-13,21-22,24,29H,14-17H2,(H,30,35)/t21-,22+,24-/m0/s1/f/h30H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1591.440005 |
| Input SMILES | O=C1N[C@@H](C(=O)N1CC(=O)N1[C@@H](COc2c1cccc2)c1ccccc1)CC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 590 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C28H26N4O4/c33-26(32-23-12-6-7-13-25(23)36-17-24(32)18-8-2-1-3-9-18)16-31-27(34)22(30-28(31)35)14-19-15-29-21-11-5-4-10-20(19)21/h1-13,21-22,24,29H,14-17H2,(H,30,35)/t21-,22+,24-/m0/s1 |
| Total Energy | -1591.412669 |
| Entropy | 3.079893D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.411725 |
| Standard InChI Key | InChIKey=BJWSZYCDFYONDB-ZDXQCDESSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@H](CC2=C3C=CC=C[C@@H]3NC2)C1=O)N4[C@@H](COc5ccccc45)c6ccccc6 |
| SMILES | O=C1N[C@@H](C(=O)N1CC(=O)N1[C@@H](COc2c1cccc2)c1ccccc1)CC1=C2C=CC=C[C@@H]2NC1 |
| Gibbs energy | -1591.503552 |
| Thermal correction to Energy | 0.556067 |
| Thermal correction to Enthalpy | 0.557012 |
| Thermal correction to Gibbs energy | 0.465185 |
