GENERAL INFO

Title: 000219307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2S
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: -928.801365215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4201 2.6996 0.4405 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6470 -97.7160 -78.3552 -6.9218 0.1042 -4.5907

JOB |

Energies

Energy Value Units
SCF Done: -928.801390197 Eh
Zero-point correction 0.144141 Eh
Thermal correction to Energy 0.156389 Eh
Thermal correction to Enthalpy 0.157333 Eh
Thermal correction to Gibbs Free Energy 0.103832 Eh
Sum of electronic and zero-point Energies -928.657250 Eh
Sum of electronic and thermal Energies -928.645002 Eh
Sum of electronic and thermal Enthalpies -928.644057 Eh
Sum of electronic and thermal Free Energies -928.697558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4964 -2.7223 0.0072 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4646 -100.1406 -77.4715 4.9677 -0.0409 0.0106

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