| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)cc(c(=O)[nH]2)C[NH+](Cc3nnnn3Cc4ccc(cc4)OC)C[C@@H]5CCCO5)C |
| Molar mass | 489.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94105 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.627483 |
| InChI | InChI=1/C27H33N6O3/c1-18-11-19(2)26-21(12-18)13-22(27(34)28-26)15-32(16-24-5-4-10-36-24)17-25-29-30-31-33(25)14-20-6-8-23(35-3)9-7-20/h6-9,11-13,24,32H,4-5,10,14-17H2,1-3H3,(H,28,34)/t24-/m0/s1/f/h28H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1592.095091 |
| Input SMILES | COc1ccc(cc1)Cn1nnnc1C[NH+](Cc1cc2cc(C)cc(c2[nH]c1=O)C)C[C@@H]1CCCO1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C27H33N6O3/c1-18-11-19(2)26-21(12-18)13-22(27(34)28-26)15-32(16-24-5-4-10-36-24)17-25-29-30-31-33(25)14-20-6-8-23(35-3)9-7-20/h6-9,11-13,24,32H,4-5,10,14-17H2,1-3H3,(H,28,34)/t24-/m0/s1 |
| Total Energy | -1592.064185 |
| Entropy | 3.282643D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1592.063241 |
| Standard InChI Key | InChIKey=VWCPPCYKQCNFRA-DEOSSOPVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)CN2[N][N][N][C]2C[NH](C[C@@H]3CCCO3)CC4=C[C]5[CH][C](C)[CH][C](C)[C]5NC4=O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C[N]1[N][N][N][C]1C[NH](CC1=[CH][C]2[CH][C]([CH][C]([C]2NC1=O)C)C)C[C@@H]1CCCO1 |
| Gibbs energy | -1592.161113 |
| Thermal correction to Energy | 0.658388 |
| Thermal correction to Enthalpy | 0.659332 |
| Thermal correction to Gibbs energy | 0.561461 |
