GENERAL INFO

Title: 000264724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4OS
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: -1120.03068131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3663 -0.6828 -1.4159 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5395 -112.5227 -110.8140 7.6955 -10.3645 0.8256

JOB |

Energies

Energy Value Units
SCF Done: -1120.03066590 Eh
Zero-point correction 0.264231 Eh
Thermal correction to Energy 0.281699 Eh
Thermal correction to Enthalpy 0.282643 Eh
Thermal correction to Gibbs Free Energy 0.215881 Eh
Sum of electronic and zero-point Energies -1119.766435 Eh
Sum of electronic and thermal Energies -1119.748967 Eh
Sum of electronic and thermal Enthalpies -1119.748023 Eh
Sum of electronic and thermal Free Energies -1119.814785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3489 0.4751 -1.5026 1.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6075 -112.5326 -110.7846 9.1561 9.2672 -0.7083

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