GENERAL INFO

Title: 000178425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 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: -1254.08748981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1114 0.5411 3.5847 3.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8449 -134.4260 -124.7509 2.4602 -1.9553 -2.1999

JOB |

Energies

Energy Value Units
SCF Done: -1254.08750741 Eh
Zero-point correction 0.270361 Eh
Thermal correction to Energy 0.288929 Eh
Thermal correction to Enthalpy 0.289873 Eh
Thermal correction to Gibbs Free Energy 0.221814 Eh
Sum of electronic and zero-point Energies -1253.817146 Eh
Sum of electronic and thermal Energies -1253.798578 Eh
Sum of electronic and thermal Enthalpies -1253.797634 Eh
Sum of electronic and thermal Free Energies -1253.865693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1322 0.9288 3.5031 3.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7779 -133.8440 -124.2527 5.4124 -2.7017 -1.1854

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