GENERAL INFO

Title: 000038714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 1 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: -1103.99266035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8374 5.5521 0.0158 6.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9682 -113.5111 -109.1649 1.6834 0.0102 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -1103.99267715 Eh
Zero-point correction 0.272403 Eh
Thermal correction to Energy 0.289712 Eh
Thermal correction to Enthalpy 0.290656 Eh
Thermal correction to Gibbs Free Energy 0.227879 Eh
Sum of electronic and zero-point Energies -1103.720274 Eh
Sum of electronic and thermal Energies -1103.702965 Eh
Sum of electronic and thermal Enthalpies -1103.702021 Eh
Sum of electronic and thermal Free Energies -1103.764798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0481 5.4001 0.0010 6.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2172 -115.0607 -109.1650 0.5155 0.0055 0.0036

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