| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3c2cccc3)C(=O)N)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 485.21888 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.13967 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.575176 |
| InChI | InChI=1/C28H30N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,21,23,26,30H,14-17H2,1H3,(H2,29,34)(H,31,33)/t21-,23+,26+/m0/s1/f/h31H,29H2 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1593.688167 |
| Input SMILES | COc1ccc(cc1)[C@@H](C1=c2ccccc2=[NH+]C1)CNC(=O)CN1C[C@@H](Oc2c1cccc2)C(=O)N |
| Number of orbitals | 598 |
| Number of virtual orbitals | 470 |
| Standard InChI | InChI=1S/C28H30N4O4/c1-35-19-12-10-18(11-13-19)21(22-15-30-23-7-3-2-6-20(22)23)14-31-27(33)17-32-16-26(28(29)34)36-25-9-5-4-8-24(25)32/h2-13,21,23,26,30H,14-17H2,1H3,(H2,29,34)(H,31,33)/t21-,23+,26+/m0/s1 |
| Total Energy | -1593.658098 |
| Entropy | 3.255408D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.657153 |
| Standard InChI Key | InChIKey=MSNNSKRYYBXHBZ-POGFHVCPSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@H](CNC(=O)CN2C[C@@H](Oc3ccccc23)C(N)=O)C4=C5C=CC=C[C@H]5NC4 |
| SMILES | COc1ccc(cc1)[C@@H](C1=C2C=CC=C[C@H]2NC1)CNC(=O)CN1C[C@@H](Oc2c1cccc2)C(=O)N |
| Gibbs energy | -1593.754213 |
| Thermal correction to Energy | 0.605245 |
| Thermal correction to Enthalpy | 0.60619 |
| Thermal correction to Gibbs energy | 0.50913 |
