GENERAL INFO

Title: 000094075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 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: -1184.67808620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2370 0.0253 -1.7688 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3413 -122.9989 -121.9800 -6.1072 3.4462 4.0230

JOB |

Energies

Energy Value Units
SCF Done: -1184.67810108 Eh
Zero-point correction 0.281946 Eh
Thermal correction to Energy 0.298532 Eh
Thermal correction to Enthalpy 0.299477 Eh
Thermal correction to Gibbs Free Energy 0.236709 Eh
Sum of electronic and zero-point Energies -1184.396155 Eh
Sum of electronic and thermal Energies -1184.379569 Eh
Sum of electronic and thermal Enthalpies -1184.378624 Eh
Sum of electronic and thermal Free Energies -1184.441392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1273 -1.0589 -1.5066 2.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3010 -122.7278 -125.6639 -3.3429 3.7763 5.3746

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