GENERAL INFO

Title: 000096973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 1 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: -1518.06671360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1098 0.4819 0.1292 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6736 -127.1532 -122.9686 -5.8881 0.2564 0.1890

JOB |

Energies

Energy Value Units
SCF Done: -1518.06668101 Eh
Zero-point correction 0.266834 Eh
Thermal correction to Energy 0.285137 Eh
Thermal correction to Enthalpy 0.286081 Eh
Thermal correction to Gibbs Free Energy 0.219579 Eh
Sum of electronic and zero-point Energies -1517.799847 Eh
Sum of electronic and thermal Energies -1517.781544 Eh
Sum of electronic and thermal Enthalpies -1517.780600 Eh
Sum of electronic and thermal Free Energies -1517.847102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0764 -0.7951 -0.1662 6.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6849 -126.6430 -122.9656 5.6156 -0.1804 0.1934

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