GENERAL INFO

Title: 000295918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4OS
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: -964.257047771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7079 -6.9812 0.9247 7.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4426 -82.3322 -84.5228 2.3023 -5.6957 3.5528

JOB |

Energies

Energy Value Units
SCF Done: -964.257052872 Eh
Zero-point correction 0.173739 Eh
Thermal correction to Energy 0.187587 Eh
Thermal correction to Enthalpy 0.188531 Eh
Thermal correction to Gibbs Free Energy 0.132415 Eh
Sum of electronic and zero-point Energies -964.083314 Eh
Sum of electronic and thermal Energies -964.069466 Eh
Sum of electronic and thermal Enthalpies -964.068521 Eh
Sum of electronic and thermal Free Energies -964.124638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8545 6.9270 1.0415 7.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0982 -82.6576 -84.8076 3.7227 5.9519 -3.0010

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