GENERAL INFO

Title: 000151172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 3 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: -1254.18564800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7995 -1.6607 -3.1757 5.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9297 -129.7164 -121.1214 24.2646 14.2029 -8.5619

JOB |

Energies

Energy Value Units
SCF Done: -1254.18563330 Eh
Zero-point correction 0.280426 Eh
Thermal correction to Energy 0.301434 Eh
Thermal correction to Enthalpy 0.302378 Eh
Thermal correction to Gibbs Free Energy 0.229910 Eh
Sum of electronic and zero-point Energies -1253.905208 Eh
Sum of electronic and thermal Energies -1253.884200 Eh
Sum of electronic and thermal Enthalpies -1253.883256 Eh
Sum of electronic and thermal Free Energies -1253.955724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5666 -1.0679 3.7264 5.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3653 -125.5038 -124.4720 -21.1881 12.2218 9.6046

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