GENERAL INFO

Title: 000201604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 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: -1144.53325841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4668 7.3299 -1.9015 7.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8710 -127.0380 -109.1608 -3.8105 5.5219 6.0232

JOB |

Energies

Energy Value Units
SCF Done: -1144.53327994 Eh
Zero-point correction 0.254099 Eh
Thermal correction to Energy 0.272775 Eh
Thermal correction to Enthalpy 0.273719 Eh
Thermal correction to Gibbs Free Energy 0.201128 Eh
Sum of electronic and zero-point Energies -1144.279181 Eh
Sum of electronic and thermal Energies -1144.260505 Eh
Sum of electronic and thermal Enthalpies -1144.259561 Eh
Sum of electronic and thermal Free Energies -1144.332152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7521 -7.2735 1.8768 7.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4153 -125.3897 -109.3607 2.7897 -5.0512 5.7996

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