GENERAL INFO

Title: 000197350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 5 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: -1289.70300202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 3.5574 0.7974 3.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5378 -105.1190 -127.7053 16.6987 -3.1620 2.1192

JOB |

Energies

Energy Value Units
SCF Done: -1289.70299099 Eh
Zero-point correction 0.311220 Eh
Thermal correction to Energy 0.333151 Eh
Thermal correction to Enthalpy 0.334095 Eh
Thermal correction to Gibbs Free Energy 0.257059 Eh
Sum of electronic and zero-point Energies -1289.391771 Eh
Sum of electronic and thermal Energies -1289.369840 Eh
Sum of electronic and thermal Enthalpies -1289.368896 Eh
Sum of electronic and thermal Free Energies -1289.445932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3675 2.5129 1.6834 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1035 -117.3172 -124.2798 17.4735 1.3361 4.6849

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