GENERAL INFO

Title: 000067047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 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: -1484.13048138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9111 6.1915 -0.2564 10.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5074 -133.6032 -152.6768 -9.1277 20.1615 8.8068

JOB |

Energies

Energy Value Units
SCF Done: -1484.13049624 Eh
Zero-point correction 0.284727 Eh
Thermal correction to Energy 0.307644 Eh
Thermal correction to Enthalpy 0.308588 Eh
Thermal correction to Gibbs Free Energy 0.231049 Eh
Sum of electronic and zero-point Energies -1483.845769 Eh
Sum of electronic and thermal Energies -1483.822852 Eh
Sum of electronic and thermal Enthalpies -1483.821908 Eh
Sum of electronic and thermal Free Energies -1483.899447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1485 5.8593 0.5081 10.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3784 -130.3467 -153.6073 5.4655 20.3519 -7.4648

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