GENERAL INFO

Title: 000295740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4OS
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: -961.846630991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3258 -3.9372 -0.1220 4.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7850 -90.8883 -82.3328 1.5107 -1.1676 -1.7560

JOB |

Energies

Energy Value Units
SCF Done: -961.846639967 Eh
Zero-point correction 0.129615 Eh
Thermal correction to Energy 0.140990 Eh
Thermal correction to Enthalpy 0.141935 Eh
Thermal correction to Gibbs Free Energy 0.090839 Eh
Sum of electronic and zero-point Energies -961.717025 Eh
Sum of electronic and thermal Energies -961.705649 Eh
Sum of electronic and thermal Enthalpies -961.704705 Eh
Sum of electronic and thermal Free Energies -961.755801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6785 -3.7075 -0.0022 4.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4428 -92.3875 -82.2744 1.7786 -0.0208 -0.0092

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