GENERAL INFO

Title: 000237114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5S
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: -903.877844931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0373 2.7935 0.0453 2.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8120 -88.4152 -76.9283 3.3971 -0.8052 0.0591

JOB |

Energies

Energy Value Units
SCF Done: -903.877824635 Eh
Zero-point correction 0.134668 Eh
Thermal correction to Energy 0.145877 Eh
Thermal correction to Enthalpy 0.146822 Eh
Thermal correction to Gibbs Free Energy 0.096459 Eh
Sum of electronic and zero-point Energies -903.743157 Eh
Sum of electronic and thermal Energies -903.731947 Eh
Sum of electronic and thermal Enthalpies -903.731003 Eh
Sum of electronic and thermal Free Energies -903.781366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1973 2.7875 0.0043 2.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3287 -88.0355 -76.9690 1.4519 -0.0137 -0.0004

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