GENERAL INFO

Title: SIA_Se_Schleyer
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486379
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H6N2OSeS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -3101.67688144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 2.5593 -1.6111 3.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1178 -64.1938 -71.7554 -2.1662 7.3561 0.8199

JOB |

Energies

Energy Value Units
SCF Done: -3101.67688144 Eh
Zero-point correction 0.096560 Eh
Thermal correction to Energy 0.105523 Eh
Thermal correction to Enthalpy 0.106468 Eh
Thermal correction to Gibbs Free Energy 0.061809 Eh
Sum of electronic and zero-point Energies -3101.580322 Eh
Sum of electronic and thermal Energies -3101.571358 Eh
Sum of electronic and thermal Enthalpies -3101.570414 Eh
Sum of electronic and thermal Free Energies -3101.615073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 2.5593 -1.6111 3.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1178 -64.1938 -71.7554 -2.1662 7.3561 0.8199

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