GENERAL INFO

Title: 000168795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 O 5 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: -1654.78011944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0413 -1.1128 -2.7551 9.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6920 -146.2260 -172.6755 7.4247 9.8159 -12.5991

JOB |

Energies

Energy Value Units
SCF Done: -1654.78008581 Eh
Zero-point correction 0.340946 Eh
Thermal correction to Energy 0.367614 Eh
Thermal correction to Enthalpy 0.368558 Eh
Thermal correction to Gibbs Free Energy 0.280520 Eh
Sum of electronic and zero-point Energies -1654.439140 Eh
Sum of electronic and thermal Energies -1654.412472 Eh
Sum of electronic and thermal Enthalpies -1654.411528 Eh
Sum of electronic and thermal Free Energies -1654.499565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1092 0.0276 2.7615 9.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0141 -144.0789 -173.9027 -1.2311 -10.5818 -9.8810

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