GENERAL INFO

Title: 000185898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1341.69071286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3279 2.3053 0.2059 4.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7286 -99.7231 -91.8668 1.3679 -1.1923 -1.5058

JOB |

Energies

Energy Value Units
SCF Done: -1341.69069987 Eh
Zero-point correction 0.123676 Eh
Thermal correction to Energy 0.136145 Eh
Thermal correction to Enthalpy 0.137089 Eh
Thermal correction to Gibbs Free Energy 0.084451 Eh
Sum of electronic and zero-point Energies -1341.567024 Eh
Sum of electronic and thermal Energies -1341.554555 Eh
Sum of electronic and thermal Enthalpies -1341.553610 Eh
Sum of electronic and thermal Free Energies -1341.606249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6380 1.7889 -0.0066 4.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1806 -99.2310 -91.6694 3.6686 -0.0238 0.0208

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