Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1c(c2ccccc2[nH]1)[C@H](c3ccc4c(c3)OCO4)N5CC[NH+](CC5)Cc6ccccc6 |
Molar mass | 440.2338 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 9.83874 |
Number of basis functions | 555 |
Zero Point Vibrational Energy | 0.575653 |
InChI | InChI=1/C28H30N3O2/c1-20-27(23-9-5-6-10-24(23)29-20)28(22-11-12-25-26(17-22)33-19-32-25)31-15-13-30(14-16-31)18-21-7-3-2-4-8-21/h2-12,17,28-30H,13-16,18-19H2,1H3/t28-/m0/s1 |
Number of occupied orbitals | 117 |
Energy at 0K | -1390.064679 |
Input SMILES | Cc1[nH]c2c(c1[C@H](c1ccc3c(c1)OCO3)N1CC[NH+](CC1)Cc1ccccc1)cccc2 |
Number of orbitals | 555 |
Number of virtual orbitals | 438 |
Standard InChI | InChI=1S/C28H30N3O2/c1-20-27(23-9-5-6-10-24(23)29-20)28(22-11-12-25-26(17-22)33-19-32-25)31-15-13-30(14-16-31)18-21-7-3-2-4-8-21/h2-12,17,28-30H,13-16,18-19H2,1H3/t28-/m0/s1 |
Total Energy | -1390.038547 |
Entropy | 2.922086D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1390.037603 |
Standard InChI Key | InChIKey=HOJBHMLTOVTZIS-NDEPHWFRSA-N |
Final Isomeric SMILES | CC1=C([C]2[CH][CH][CH][CH][C]2N1)[C@H]([C]3[CH][CH][C]4OCO[C]4[CH]3)N5CC[NH](CC5)C[C]6[CH][CH][CH][CH][CH]6 |
SMILES | CC1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)N1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
Gibbs energy | -1390.124725 |
Thermal correction to Energy | 0.601786 |
Thermal correction to Enthalpy | 0.60273 |
Thermal correction to Gibbs energy | 0.515608 |