| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)[C@H](CNC(=O)CCN2C(=O)C3(CCCC3)NC2=O)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 488.26617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.41042 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.636738 |
| InChI | InChI=1/C28H35N5O3/c1-32(2)20-11-9-19(10-12-20)22(23-18-29-24-8-4-3-7-21(23)24)17-30-25(34)13-16-33-26(35)28(31-27(33)36)14-5-6-15-28/h3-4,7-12,22,24,29H,5-6,13-18H2,1-2H3,(H,30,34)(H,31,36)/t22-,24-/m0/s1/f/h30-31H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1576.190323 |
| Input SMILES | O=C(NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccc(cc1)N(C)C)CCN1C(=O)NC2(C1=O)CCCC2 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C28H35N5O3/c1-32(2)20-11-9-19(10-12-20)22(23-18-29-24-8-4-3-7-21(23)24)17-30-25(34)13-16-33-26(35)28(31-27(33)36)14-5-6-15-28/h3-4,7-12,22,24,29H,5-6,13-18H2,1-2H3,(H,30,34)(H,31,36)/t22-,24-/m0/s1 |
| Total Energy | -1576.158018 |
| Entropy | 3.443770D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1576.157074 |
| Standard InChI Key | InChIKey=KVMLIUMZNLVVRC-UPVQGACJSA-N |
| Final Isomeric SMILES | CN(C)c1ccc(cc1)[C@H](CNC(=O)CCN2C(=O)NC3(CCCC3)C2=O)C4=C5C=CC=C[C@@H]5NC4 |
| SMILES | O=C(NC[C@H](C1=C2C=CC=C[C@@H]2NC1)c1ccc(cc1)N(C)C)CCN1C(=O)NC2(C1=O)CCCC2 |
| Gibbs energy | -1576.25975 |
| Thermal correction to Energy | 0.669043 |
| Thermal correction to Enthalpy | 0.669988 |
| Thermal correction to Gibbs energy | 0.567311 |
