GENERAL INFO

Title: 000250572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O2S
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: -1468.59326057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1250 2.3236 2.6313 4.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0265 -156.7520 -162.5253 -11.5228 -16.6819 -7.0055

JOB |

Energies

Energy Value Units
SCF Done: -1468.59322090 Eh
Zero-point correction 0.358906 Eh
Thermal correction to Energy 0.382397 Eh
Thermal correction to Enthalpy 0.383341 Eh
Thermal correction to Gibbs Free Energy 0.300711 Eh
Sum of electronic and zero-point Energies -1468.234315 Eh
Sum of electronic and thermal Energies -1468.210824 Eh
Sum of electronic and thermal Enthalpies -1468.209880 Eh
Sum of electronic and thermal Free Energies -1468.292510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1733 2.3989 2.5028 4.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7473 -156.6181 -161.7456 -12.6136 -15.6947 -6.7431

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