| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2c(n(c[nH+]2)C3CCCC3)c4ccc(o4)C(=O)N[C@H](C)c5ccccc5 |
| Molar mass | 440.2338 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60691 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.569525 |
| InChI | InChI=1/C28H30N3O2/c1-19-12-14-22(15-13-19)26-27(31(18-29-26)23-10-6-7-11-23)24-16-17-25(33-24)28(32)30-20(2)21-8-4-3-5-9-21/h3-5,8-9,12-18,20,23,29H,6-7,10-11H2,1-2H3,(H,30,32)/t20-/m1/s1/f/h30H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1390.121128 |
| Input SMILES | Cc1ccc(cc1)c1[nH+]cn(c1c1ccc(o1)C(=O)N[C@@H](c1ccccc1)C)C1CCCC1 |
| Number of orbitals | 555 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C28H30N3O2/c1-19-12-14-22(15-13-19)26-27(31(18-29-26)23-10-6-7-11-23)24-16-17-25(33-24)28(32)30-20(2)21-8-4-3-5-9-21/h3-5,8-9,12-18,20,23,29H,6-7,10-11H2,1-2H3,(H,30,32)/t20-/m1/s1 |
| Total Energy | -1390.092646 |
| Entropy | 3.263424D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1390.091701 |
| Standard InChI Key | InChIKey=QPYKZLDFZCUUDI-HXUWFJFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C2=C(N([CH]N2)C3CCCC3)c4oc(cc4)C(=O)N[C@H](C)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)C1=C(C2=[CH][CH]=C(O2)C(=O)N[C@@H]([C]2[CH][CH][CH][CH][CH]2)C)[N]([CH][NH]1)C1CCCC1 |
| Gibbs energy | -1390.189 |
| Thermal correction to Energy | 0.598007 |
| Thermal correction to Enthalpy | 0.598952 |
| Thermal correction to Gibbs energy | 0.501653 |
