| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCc2cc3c(c(c2[C@@H]1c4c(=O)nc(n(c4O)c5ccc(cc5)Br)[S-])OC)OCO3 |
| Molar mass | 517.0307 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9884 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.43095 |
| InChI | InChI=1/C22H21BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,25,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m1/s1/f/h32H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -4349.301785 |
| Input SMILES | COc1c2OCOc2cc2c1[C@@H]([NH+](CC2)C)c1c(=O)nc(n(c1O)c1ccc(cc1)Br)[S-] |
| Number of orbitals | 539 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C22H21BrN3O5S/c1-25-8-7-11-9-14-18(31-10-30-14)19(29-2)15(11)17(25)16-20(27)24-22(32)26(21(16)28)13-5-3-12(23)4-6-13/h3-6,9,17,25,28H,7-8,10H2,1-2H3,(H,24,27,32)/t17-/m1/s1 |
| Total Energy | -4349.275342 |
| Entropy | 2.919001D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4349.274398 |
| Standard InChI Key | InChIKey=MHAKINACTDINPG-QGZVFWFLSA-N |
| Final Isomeric SMILES | CO[C]1[C]2OCO[C]2[CH][C]3CC[NH](C)[C@@H]([C]4[C]([O])[N][C](S)N([C]4O)[C]5[CH][CH][C](Br)[CH][CH]5)[C]13 |
| SMILES | CO[C]1[C]2[C]([CH][C]3[C]1OCO3)CC[NH]([C@H]2[C]1[C](O)[N@@]([C]([N][C]1[O])S)[C]1[CH][CH][C]([CH][CH]1)Br)C |
| Gibbs energy | -4349.361428 |
| Thermal correction to Energy | 0.457393 |
| Thermal correction to Enthalpy | 0.458337 |
| Thermal correction to Gibbs energy | 0.371307 |
