GENERAL INFO

Title: 000001352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1078
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: -1255.08304505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2442 3.5551 0.2326 4.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5757 -134.0217 -124.9637 8.6686 -11.7462 -16.1447

JOB |

Energies

Energy Value Units
SCF Done: -1255.08302344 Eh
Zero-point correction 0.290811 Eh
Thermal correction to Energy 0.308677 Eh
Thermal correction to Enthalpy 0.309621 Eh
Thermal correction to Gibbs Free Energy 0.245272 Eh
Sum of electronic and zero-point Energies -1254.792212 Eh
Sum of electronic and thermal Energies -1254.774347 Eh
Sum of electronic and thermal Enthalpies -1254.773403 Eh
Sum of electronic and thermal Free Energies -1254.837751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8221 0.0118 -3.7957 4.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0768 -124.2680 -136.7680 -13.8563 7.4676 -13.5019

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