GENERAL INFO

Title: 000051114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 1 S 1
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: -739.428599972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1798 -0.1922 2.1936 3.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1625 -49.6423 -55.5221 -4.2954 1.2872 1.9386

JOB |

Energies

Energy Value Units
SCF Done: -739.428648703 Eh
Zero-point correction 0.123727 Eh
Thermal correction to Energy 0.132175 Eh
Thermal correction to Enthalpy 0.133119 Eh
Thermal correction to Gibbs Free Energy 0.090034 Eh
Sum of electronic and zero-point Energies -739.304922 Eh
Sum of electronic and thermal Energies -739.296474 Eh
Sum of electronic and thermal Enthalpies -739.295530 Eh
Sum of electronic and thermal Free Energies -739.338615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2884 -0.4862 1.9778 3.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6363 -48.9346 -53.9621 0.7786 0.0043 -1.7760

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