GENERAL INFO

Title: 000028561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -870.657942885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8008 2.7171 -0.1447 3.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3357 -73.0592 -82.0998 9.1065 -0.0190 -0.4038

JOB |

Energies

Energy Value Units
SCF Done: -870.657960432 Eh
Zero-point correction 0.138051 Eh
Thermal correction to Energy 0.148190 Eh
Thermal correction to Enthalpy 0.149134 Eh
Thermal correction to Gibbs Free Energy 0.101731 Eh
Sum of electronic and zero-point Energies -870.519909 Eh
Sum of electronic and thermal Energies -870.509771 Eh
Sum of electronic and thermal Enthalpies -870.508827 Eh
Sum of electronic and thermal Free Energies -870.556229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6529 2.8657 0.0083 3.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2902 -71.3947 -82.1223 9.6990 0.0162 -0.0190

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