GENERAL INFO

Title: 000056623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 5 O 2 S 2
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: -1644.66894156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0631 2.0153 0.0290 3.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2731 -113.4152 -141.8544 12.6577 0.2502 -1.5690

JOB |

Energies

Energy Value Units
SCF Done: -1644.66894209 Eh
Zero-point correction 0.215826 Eh
Thermal correction to Energy 0.234085 Eh
Thermal correction to Enthalpy 0.235029 Eh
Thermal correction to Gibbs Free Energy 0.168828 Eh
Sum of electronic and zero-point Energies -1644.453116 Eh
Sum of electronic and thermal Energies -1644.434857 Eh
Sum of electronic and thermal Enthalpies -1644.433913 Eh
Sum of electronic and thermal Free Energies -1644.500114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0687 -2.0052 -0.0822 3.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4697 -112.9387 -141.9047 -11.0134 -0.3749 0.2224

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