GENERAL INFO

Title: 000171274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -868.671966432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3872 -2.5027 1.3395 3.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0373 -79.1131 -63.1160 1.3345 6.3679 1.0360

JOB |

Energies

Energy Value Units
SCF Done: -868.671950244 Eh
Zero-point correction 0.121783 Eh
Thermal correction to Energy 0.131907 Eh
Thermal correction to Enthalpy 0.132851 Eh
Thermal correction to Gibbs Free Energy 0.085114 Eh
Sum of electronic and zero-point Energies -868.550168 Eh
Sum of electronic and thermal Energies -868.540044 Eh
Sum of electronic and thermal Enthalpies -868.539099 Eh
Sum of electronic and thermal Free Energies -868.586837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4057 2.5847 1.1515 3.1596

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0182 -79.8075 -64.1131 0.7847 -5.9340 -0.3982

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