GENERAL INFO

Title: 000091716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -1274.88219885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0900 -4.5948 -0.4446 4.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2189 -124.7673 -132.4258 7.2277 0.4002 -2.7270

JOB |

Energies

Energy Value Units
SCF Done: -1274.88219330 Eh
Zero-point correction 0.264695 Eh
Thermal correction to Energy 0.283132 Eh
Thermal correction to Enthalpy 0.284076 Eh
Thermal correction to Gibbs Free Energy 0.215223 Eh
Sum of electronic and zero-point Energies -1274.617498 Eh
Sum of electronic and thermal Energies -1274.599062 Eh
Sum of electronic and thermal Enthalpies -1274.598117 Eh
Sum of electronic and thermal Free Energies -1274.666970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1599 4.5990 -0.3767 4.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9705 -124.2534 -132.3460 7.4979 -0.0314 2.8613

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