GENERAL INFO

Title: 000032714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19404
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: -1289.74508615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2222 0.9077 0.1480 4.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5091 -128.0290 -126.9901 -2.9133 5.3974 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1289.74503796 Eh
Zero-point correction 0.311495 Eh
Thermal correction to Energy 0.333674 Eh
Thermal correction to Enthalpy 0.334618 Eh
Thermal correction to Gibbs Free Energy 0.258257 Eh
Sum of electronic and zero-point Energies -1289.433543 Eh
Sum of electronic and thermal Energies -1289.411364 Eh
Sum of electronic and thermal Enthalpies -1289.410420 Eh
Sum of electronic and thermal Free Energies -1289.486781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2412 0.6998 0.4455 4.3216

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4216 -127.8912 -126.6378 -4.5719 4.7526 -0.5888

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