GENERAL INFO

Title: 000192940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 2 O 2 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: -774.169145888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6927 -2.4693 -0.0002 4.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8679 -51.7518 -53.7320 -1.2511 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -774.169141163 Eh
Zero-point correction 0.078119 Eh
Thermal correction to Energy 0.085957 Eh
Thermal correction to Enthalpy 0.086901 Eh
Thermal correction to Gibbs Free Energy 0.045335 Eh
Sum of electronic and zero-point Energies -774.091022 Eh
Sum of electronic and thermal Energies -774.083185 Eh
Sum of electronic and thermal Enthalpies -774.082240 Eh
Sum of electronic and thermal Free Energies -774.123806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7876 2.3211 0.0002 4.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8108 -50.9683 -53.7321 0.5153 0.0000 0.0008

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