GENERAL INFO

Title: 000065152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1 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: -1144.49134515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2945 1.6208 -0.7785 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9947 -107.1633 -119.7615 -8.1000 3.9407 1.4502

JOB |

Energies

Energy Value Units
SCF Done: -1144.49143381 Eh
Zero-point correction 0.247087 Eh
Thermal correction to Energy 0.262272 Eh
Thermal correction to Enthalpy 0.263216 Eh
Thermal correction to Gibbs Free Energy 0.204041 Eh
Sum of electronic and zero-point Energies -1144.244347 Eh
Sum of electronic and thermal Energies -1144.229162 Eh
Sum of electronic and thermal Enthalpies -1144.228217 Eh
Sum of electronic and thermal Free Energies -1144.287392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3384 -1.4987 0.8890 2.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3618 -106.3079 -119.9714 7.1855 -5.1947 0.0037

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