| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(nc(s1)NC(=O)CSc2nnc(n2C)CSc3nc(cc(n3)N)N)C |
| Molar mass | 495.09295 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4091 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.431173 |
| InChI | InChI=1/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22)/f/h23H,18-19H2 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2562.765964 |
| Input SMILES | CCOC(=O)c1sc(nc1C)NC(=O)CSc1nnc(n1C)CSc1nc(N)cc(n1)N |
| Number of orbitals | 534 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22) |
| Total Energy | -2562.734099 |
| Entropy | 3.502298D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2562.733154 |
| Standard InChI Key | InChIKey=KDPDJDUSMBDOMK-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C)[N][C](NC(=O)CS[C]2[N]N=C(CS[C]3[N][C](N)[CH][C](N)[N]3)N2C)S1 |
| SMILES | CCOC(=O)C1=[C]([N][C](S1)NC(=O)CS[C]1[N][N]=C(N1C)CS[C]1[N][C]([CH][C]([N]1)N)N)C |
| Gibbs energy | -2562.837575 |
| Thermal correction to Energy | 0.463038 |
| Thermal correction to Enthalpy | 0.463982 |
| Thermal correction to Gibbs energy | 0.359562 |
