GENERAL INFO

Title: 000248868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S
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: -887.869807849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2757 1.8316 0.6592 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7690 -76.5632 -78.9327 14.7419 4.4078 0.0250

JOB |

Energies

Energy Value Units
SCF Done: -887.869821097 Eh
Zero-point correction 0.147422 Eh
Thermal correction to Energy 0.157802 Eh
Thermal correction to Enthalpy 0.158747 Eh
Thermal correction to Gibbs Free Energy 0.110658 Eh
Sum of electronic and zero-point Energies -887.722399 Eh
Sum of electronic and thermal Energies -887.712019 Eh
Sum of electronic and thermal Enthalpies -887.711075 Eh
Sum of electronic and thermal Free Energies -887.759163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4992 -1.6494 0.0160 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6124 -81.7637 -78.6781 13.2907 0.0344 -0.0001

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