GENERAL INFO

Title: 000153568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 4 O 2 S 1
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: -1152.23434762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3409 6.6831 0.9699 8.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3449 -106.3109 -104.5063 -9.7386 -6.6483 -0.2646

JOB |

Energies

Energy Value Units
SCF Done: -1152.23436920 Eh
Zero-point correction 0.170413 Eh
Thermal correction to Energy 0.184677 Eh
Thermal correction to Enthalpy 0.185621 Eh
Thermal correction to Gibbs Free Energy 0.126462 Eh
Sum of electronic and zero-point Energies -1152.063956 Eh
Sum of electronic and thermal Energies -1152.049693 Eh
Sum of electronic and thermal Enthalpies -1152.048748 Eh
Sum of electronic and thermal Free Energies -1152.107908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2671 6.0582 0.0346 8.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3234 -101.1405 -105.3774 11.3232 -0.5544 0.0760

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