GENERAL INFO

Title: 000104187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -1500.15746914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1259 -8.6464 0.6568 8.7441

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5432 -141.8062 -149.2196 2.4519 -1.2873 8.7400

JOB |

Energies

Energy Value Units
SCF Done: -1500.15746378 Eh
Zero-point correction 0.273625 Eh
Thermal correction to Energy 0.296202 Eh
Thermal correction to Enthalpy 0.297146 Eh
Thermal correction to Gibbs Free Energy 0.220479 Eh
Sum of electronic and zero-point Energies -1499.883838 Eh
Sum of electronic and thermal Energies -1499.861262 Eh
Sum of electronic and thermal Enthalpies -1499.860318 Eh
Sum of electronic and thermal Free Energies -1499.936985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7960 8.5628 1.5832 8.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7948 -139.8846 -151.2045 10.0210 -0.2967 -7.8076

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