GENERAL INFO

Title: 000117065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1107.99111563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1109 2.0286 -1.4727 3.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0266 -78.9341 -111.7557 13.4413 -10.9342 4.0796

JOB |

Energies

Energy Value Units
SCF Done: -1107.99111842 Eh
Zero-point correction 0.274428 Eh
Thermal correction to Energy 0.291138 Eh
Thermal correction to Enthalpy 0.292082 Eh
Thermal correction to Gibbs Free Energy 0.229268 Eh
Sum of electronic and zero-point Energies -1107.716691 Eh
Sum of electronic and thermal Energies -1107.699981 Eh
Sum of electronic and thermal Enthalpies -1107.699036 Eh
Sum of electronic and thermal Free Energies -1107.761850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9260 1.3588 1.6374 2.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1479 -78.9669 -111.7162 -12.8048 -10.9259 -3.6404

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