GENERAL INFO

Title: 000299861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3OS
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: -907.636960045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0020 2.1760 -1.2401 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3254 -80.3702 -79.2664 -0.8580 5.0594 0.3525

JOB |

Energies

Energy Value Units
SCF Done: -907.636944343 Eh
Zero-point correction 0.133676 Eh
Thermal correction to Energy 0.144520 Eh
Thermal correction to Enthalpy 0.145464 Eh
Thermal correction to Gibbs Free Energy 0.096164 Eh
Sum of electronic and zero-point Energies -907.503269 Eh
Sum of electronic and thermal Energies -907.492425 Eh
Sum of electronic and thermal Enthalpies -907.491481 Eh
Sum of electronic and thermal Free Energies -907.540780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 2.2217 1.3518 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0465 -80.3482 -77.8618 0.2018 4.8550 0.3478

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