GENERAL INFO

Title: 000003542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1255.07890160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1063 5.1081 2.1651 5.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2635 -124.5100 -132.8234 -2.5148 13.2190 -9.3152

JOB |

Energies

Energy Value Units
SCF Done: -1255.07873411 Eh
Zero-point correction 0.291287 Eh
Thermal correction to Energy 0.309907 Eh
Thermal correction to Enthalpy 0.310852 Eh
Thermal correction to Gibbs Free Energy 0.243786 Eh
Sum of electronic and zero-point Energies -1254.787448 Eh
Sum of electronic and thermal Energies -1254.768827 Eh
Sum of electronic and thermal Enthalpies -1254.767883 Eh
Sum of electronic and thermal Free Energies -1254.834948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2095 -0.8626 -5.7451 5.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1177 -127.0538 -128.7943 14.9806 1.1738 -6.9014

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