| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C[C@@H](C[NH+](CCN2CCOCC2)Cc3[nH]c(=O)c4c(csc4n3)c5ccccc5)O |
| Molar mass | 505.22734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89997 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.626066 |
| InChI | InChI=1/C28H33N4O3S/c33-23(17-21-7-3-1-4-8-21)18-32(12-11-31-13-15-35-16-14-31)19-25-29-27(34)26-24(20-36-28(26)30-25)22-9-5-2-6-10-22/h1-10,20,23,32-33H,11-19H2,(H,29,30,34)/t23-/m0/s1/f/h29H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1918.59657 |
| Input SMILES | O[C@H](C[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccccc1)CCN1CCOCC1)Cc1ccccc1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 476 |
| Standard InChI | InChI=1S/C28H33N4O3S/c33-23(17-21-7-3-1-4-8-21)18-32(12-11-31-13-15-35-16-14-31)19-25-29-27(34)26-24(20-36-28(26)30-25)22-9-5-2-6-10-22/h1-10,20,23,32-33H,11-19H2,(H,29,30,34)/t23-/m0/s1 |
| Total Energy | -1918.566214 |
| Entropy | 3.347577D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1918.56527 |
| Standard InChI Key | InChIKey=LOEYZNALTFXMOD-QHCPKHFHSA-N |
| Final Isomeric SMILES | O[C@@H](C[C]1[CH][CH][CH][CH][CH]1)C[NH](CCN2CCOCC2)CC3=N[C]4SC=C([C]5[CH][CH][CH][CH][CH]5)[C]4C(=O)N3 |
| SMILES | O[C@@H](C[C]1[CH][CH][CH][CH][CH]1)C[NH](CC1=N[C]2[C]([C](=CS2)[C]2[CH][CH][CH][CH][CH]2)C(=O)N1)CCN1CCOCC1 |
| Gibbs energy | -1918.665078 |
| Thermal correction to Energy | 0.656422 |
| Thermal correction to Enthalpy | 0.657366 |
| Thermal correction to Gibbs energy | 0.557558 |
