GENERAL INFO

Title: 000090722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 3 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1344.07987091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0577 -2.2130 1.7374 8.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4615 -85.7491 -81.3869 -9.1258 4.0830 3.0821

JOB |

Energies

Energy Value Units
SCF Done: -1344.07998774 Eh
Zero-point correction 0.168021 Eh
Thermal correction to Energy 0.184357 Eh
Thermal correction to Enthalpy 0.185302 Eh
Thermal correction to Gibbs Free Energy 0.122115 Eh
Sum of electronic and zero-point Energies -1343.911967 Eh
Sum of electronic and thermal Energies -1343.895630 Eh
Sum of electronic and thermal Enthalpies -1343.894686 Eh
Sum of electronic and thermal Free Energies -1343.957873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1373 -0.8745 -2.4193 8.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3924 -80.6301 -87.3208 2.7030 9.6997 -2.5946

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